Information card for entry 7047258

Structure parameters

• Formula: C23 H17 Cu2 N O12
• Calculated formula: C23 H17 Cu2 N O12
• Title of publication: Three isoreticular ssa-type MOFs derived from bent diisophthalate ligands: exploring the substituent effect on structural stabilities and selective C₂H₂/CH₄ and CO₂/CH₄ adsorption properties.
• Authors of publication: Wang, Yao; He, Minghui; Gao, Xiaoxia; Long, Piao; Zhang, Yingying; Zhong, Haoyan; Wang, Xia; He, Yabing
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 36
• Pages of publication: 12702 - 12710
• a: 18.6741 ± 0.0002 Å
• b: 18.6741 ± 0.0002 Å
• c: 23.6008 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7127.49 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 194
• Hermann-Mauguin space group symbol: P 63/m m c
• Hall space group symbol: -P 6c 2c
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1999
• Weighted residual factors for all reflections included in the refinement: 0.2026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.689
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No